Structure of PDB 5ar7 Chain B Binding Site BS01

Receptor Information
>5ar7 Chain B (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLHLDSER
KDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHRK
TEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHV
KIADFGGTIIYMPPENYEPGQKSRASIKHDIYSYAVITWEVLSRKQPFED
VTNPLQIMYSVSQGRPVINEESLPYDIPHRARMISLIESGWAQNPDERPS
FLKCLIELEPVLRTFEEITFLEAVIQLK
Ligand information
Ligand IDSR8
InChIInChI=1S/C19H20N4O3/c1-19(2,3)16-12-17(23-26-16)22-18(24)21-13-4-6-14(7-5-13)25-15-8-10-20-11-9-15/h4-12H,1-3H3,(H2,21,22,23,24)
InChIKeyXKNAGLMNQADBQE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1onc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)c1
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)Oc3ccncc3
FormulaC19 H20 N4 O3
Name1-(5-TERT-BUTYL-1,2-OXAZOL-3-YL)-3-(4-PYRIDIN-4-YLOXYPHENYL)UREA
ChEMBLCHEMBL166031
DrugBank
ZINCZINC000000602848
PDB chain5ar7 Chain B Residue 1311 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ar7 Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity.
Resolution2.71 Å
Binding residue
(original residue number in PDB)		A45 E66 L70 L79 M98 L153 I162 A163 D164 F165
Binding residue
(residue number reindexed from 1)		A40 E56 L60 L69 M88 L143 I152 A153 D154 F155
Annotation score1
Binding affinityBindingDB: IC50=320nM
Enzymatic activity
Catalytic site (original residue number in PDB) D146 K148 Q150 N151 D164 T189
Catalytic site (residue number reindexed from 1) D136 K138 Q140 N141 D154 T158
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:5ar7, PDBe:5ar7, PDBj:5ar7
PDBsum5ar7
PubMed26455654
UniProtO43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)

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